2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

C18H21BrN4O2S — CID 126914698

IUPAC2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=C(c1cc(Br)cs1)N1CCN(CCn2nc3c(cc2=O)CCC3)CC1
InChIInChI=1S/C18H21BrN4O2S/c19-14-11-16(26-12-14)18(25)22-7-4-21(5-8-22)6-9-23-17(24)10-13-2-1-3-15(13)20-23/h10-12H,1-9H2
InChIKeyJRQURNDTJABAQV-UHFFFAOYSA-N
MW437.36 g/mol
LogP2.01
Rot. Bonds4

About 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one

2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (PubChem CID 126914698) has the molecular formula C18H21BrN4O2S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.

Molecular Properties

Compound Name2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
PubChem CID126914698
Molecular FormulaC18H21BrN4O2S
Molecular Weight437.36 g/mol
Exact Mass436.06
IUPAC Name2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
SMILESO=C(c1cc(Br)cs1)N1CCN(CCn2nc3c(cc2=O)CCC3)CC1
InChIInChI=1S/C18H21BrN4O2S/c19-14-11-16(26-12-14)18(25)22-7-4-21(5-8-22)6-9-23-17(24)10-13-2-1-3-15(13)20-23/h10-12H,1-9H2
InChIKeyJRQURNDTJABAQV-UHFFFAOYSA-N
XLogP2.01
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[4-(1,3-thiazole-4-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914410
2-[2-[4-(5-methyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914413
2-[2-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914452
2-[2-[4-(1-methyltriazole-4-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914761
2-[2-[4-(7-methoxy-1-benzofuran-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914341
2-[2-[4-[2-(2-methyl-1,3-thiazol-5-yl)acetyl]piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914405
2-[2-[4-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914799
2-[2-[4-(2-hydroxycyclohexyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126915131
2-[2-[4-(5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-ylmethyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914596
2-[2-[4-(3,4-dihydro-1H-isochromene-3-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one
CID 126914400
2-[2-[4-(1,1-dioxothiolane-3-carbonyl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914808
2-[2-[4-(1,2,5-thiadiazol-3-yl)piperazin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
CID 126914913

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The IUPAC name of 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one (CID 126914698) is 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one.
What is the SMILES notation for 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The canonical SMILES for 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is O=C(c1cc(Br)cs1)N1CCN(CCn2nc3c(cc2=O)CCC3)CC1.
What is the InChIKey of 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
The InChIKey is JRQURNDTJABAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN4O2S/c19-14-11-16(26-12-14)18(25)22-7-4-21(5-8-22)6-9-23-17(24)10-13-2-1-3-15(13)20-23/h10-12H,1-9H2.
What are the key properties of 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one?
2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one has a molecular weight of 437.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-bromothiophene-2-carbonyl)piperazin-1-yl]ethyl]-6,7-dihydro-5H-cyclopenta[c]pyridazin-3-one is sourced from PubChem (CID 126914698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).